Package: InterpretMSSpectrum 1.5.3
Jan Lisec
InterpretMSSpectrum: Interpreting High Resolution Mass Spectra
High resolution mass spectrometry yields often large data sets of spectra from compounds which are not present in available libraries. These spectra need to be annotated and interpreted. 'InterpretMSSpectrum' provides a set of functions to perform such tasks for Electrospray-Ionization and Atmospheric-Pressure-Chemical-Ionization derived data in positive and negative ionization mode.
Authors:
InterpretMSSpectrum_1.5.3.tar.gz
InterpretMSSpectrum_1.5.3.tar.gz(r-4.7-any)InterpretMSSpectrum_1.5.3.tar.gz(r-4.6-any)
InterpretMSSpectrum_1.5.3.tgz(r-4.6-emscripten)
manual.pdf |manual.html✨
card.svg |card.png
InterpretMSSpectrum/json (API)
| # Install 'InterpretMSSpectrum' in R: |
| install.packages('InterpretMSSpectrum', repos = c('https://cran.r-universe.dev', 'https://cloud.r-project.org')) |
Bug tracker:https://github.com/janlisec/interpretmsspectrum/issues
- Adducts - Default adduct lists used by 'findMAIN'.
- apci_spectrum - APCI spectrum
- chemical_elements - List of chemical elements.
- esi_spectrum - ESI spectrum
- neutral_losses_APCI - A data table defining typical neutral losses in GC-APCI-MS for silylated compounds.
- neutral_losses_ESI - A data table defining neutral losses in LC-ESI-MS (positive mode).
- OrbiMS1 - Orbitrap spectra
- param.default - Default parameter list for 'InterpretMSSpectrum'.
Last updated from:2ca83a467e. Checks:4 OK. Indexed: no.
| Target | Result | Time | Files | Syslog |
|---|---|---|---|---|
| linux-devel-x86_64 | OK | 170 | ||
| source / vignettes | OK | 154 | ||
| linux-release-x86_64 | OK | 131 | ||
| wasm-release | OK | 127 |
Exports:CountChemicalElementsfindMAINfml2exprGenerateMetaboliteSQLiteDBget_exactmassGetGroupFactorIMS_parallelInterpretMSSpectrumInterpretTPmScorePlotSpecReadSpecClipboardsendToMSFwriteMSF
Dependencies:enviPatfingerprintiteratorsitertoolsplyrpngrcdkrcdklibsRcpprJava
Readme and manuals
Help Manual
| Help page | Topics |
|---|---|
| Default adduct lists used by 'findMAIN'. | Adducts |
| APCI spectrum | apci_spectrum |
| List of chemical elements. | chemical_elements |
| CountChemicalElements. | CountChemicalElements |
| ESI spectrum | esi_spectrum |
| findMAIN. | findMAIN plot.findMAIN print.findMAIN |
| Turn text with chemical formulas into expression vector. | fml2expr |
| GenerateMetaboliteSQLiteDB. | GenerateMetaboliteSQLiteDB |
| get_exactmass. | get_exactmass |
| GetGroupFactor. | GetGroupFactor |
| IMS_parallel. | IMS_parallel |
| Interpreting High-Res-MS spectra. | InterpretMSSpectrum |
| InterpretTP. | InterpretTP |
| mScore. | mScore |
| A data table defining typical neutral losses in GC-APCI-MS for silylated compounds. | neutral_losses_APCI |
| A data table defining neutral losses in LC-ESI-MS (positive mode). | neutral_losses_ESI |
| Orbitrap spectra | OrbiMS1 |
| Default parameter list for 'InterpretMSSpectrum'. | param.default |
| Plot Mass Spectrum. | PlotSpec |
| ReadSpecClipboard. | ReadSpecClipboard |
| Exporting spectra to MSFinder. | sendToMSF sendToMSF.default sendToMSF.findMAIN |
